4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C30H33ClFN5O3 — CID 15604934

IUPAC4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(F)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H33ClFN5O3/c1-2-33-30(40)37-16-4-15-36(17-18-37)27-12-9-23(28(38)34-14-13-21-7-10-25(32)11-8-21)20-26(27)35-29(39)22-5-3-6-24(31)19-22/h3,5-12,19-20H,2,4,13-18H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyACSLPPUKFQXILW-UHFFFAOYSA-N
MW566.08 g/mol
LogP4.95
Rot. Bonds8

About 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15604934) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15604934
Molecular FormulaC30H33ClFN5O3
Molecular Weight566.08 g/mol
Exact Mass565.23
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(F)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H33ClFN5O3/c1-2-33-30(40)37-16-4-15-36(17-18-37)27-12-9-23(28(38)34-14-13-21-7-10-25(32)11-8-21)20-26(27)35-29(39)22-5-3-6-24(31)19-22/h3,5-12,19-20H,2,4,13-18H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyACSLPPUKFQXILW-UHFFFAOYSA-N
XLogP4.95
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 87701616
4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 69105577
N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 69105154
4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 143386828
4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 69407494
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 69406989
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15604934) is 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(F)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is ACSLPPUKFQXILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-2-33-30(40)37-16-4-15-36(17-18-37)27-12-9-23(28(38)34-14-13-21-7-10-25(32)11-8-21)20-26(27)35-29(39)22-5-3-6-24(31)19-22/h3,5-12,19-20H,2,4,13-18H2,1H3,(H,33,40)(H,34,38)(H,35,39).
What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).